5H,6H,7H-cyclopenta[c]pyridin-7-one

• ChemBase ID: 52722
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1ccc2c(c1)C(=O)CC2
• Canonical SMILES: O=C1CCc2c1cncc2
• InChI: InChI=1S/C8H7NO/c10-8-2-1-6-3-4-9-5-7(6)8/h3-5H,1-2H2
• InChIKey: SMHRJUIZCMDUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-cyclopenta[c]pyridin-7-one
• IUPAC Traditional name: 5H,6H-cyclopenta[c]pyridin-7-one
• Synonyms: 5,6-Dihydro-[2]pyrindin-7-one; 5H-Cyclopenta[c]pyridin-7(6H)-one

Database IDs

• CAS Number: 51907-18-7
• MDL Number: MFCD08694510
• PubChem SID: 162057485
• PubChem CID: 15148823

CALCULATED PROPERTIES

• Acid pKa: 15.43217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61196864
• LogD (pH = 7.4): 0.6187957
• Log P: 0.61888355
• Molar Refractivity: 37.5688 cm^3
• Polarizability: 14.273927 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%